(4aS,7aR)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 373885
• 分子式: C14H23ClN4O2S
• 平均质量: 346.87602
• 单一同位素质量: 346.12302468
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)Cl)C
• InChI: InChI=1S/C14H23ClN4O2S/c1-4-11-10(14(15)18(3)16-11)7-19-6-5-17(2)12-8-22(20,21)9-13(12)19/h12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: SPBXYXPWLAPUSY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37190688
• LogD (pH = 7.4): 0.10909842
• Log P: 0.12047451
• 摩尔折射率: 98.5207 cm^3
• 极化性: 34.96377 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3